GENERAL INFO

Title: 000228705
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142169
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H20O3
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -770.147805791 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2910 -2.2801 0.2881 2.3166

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5703 -102.5459 -106.2042 -8.7217 -2.7107 -8.3195

JOB |

Energies

Energy Value Units
SCF Done: -770.147773996 Eh
Zero-point correction 0.309410 Eh
Thermal correction to Energy 0.327814 Eh
Thermal correction to Enthalpy 0.328758 Eh
Thermal correction to Gibbs Free Energy 0.261532 Eh
Sum of electronic and zero-point Energies -769.838364 Eh
Sum of electronic and thermal Energies -769.819960 Eh
Sum of electronic and thermal Enthalpies -769.819016 Eh
Sum of electronic and thermal Free Energies -769.886242 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1559 -1.2614 1.9373 2.3170

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9557 -113.2706 -95.6355 -7.9720 4.8695 0.0593

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